N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide

C13H18N2O3S — CID 110418925

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)c1ccncc1
InChIInChI=1S/C13H18N2O3S/c16-13(12-3-7-14-8-4-12)15-6-1-2-11-5-9-19(17,18)10-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,15,16)
InChIKeyPIYREDPMUMBYKB-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.03
Rot. Bonds5

About N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide (PubChem CID 110418925) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
PubChem CID110418925
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)c1ccncc1
InChIInChI=1S/C13H18N2O3S/c16-13(12-3-7-14-8-4-12)15-6-1-2-11-5-9-19(17,18)10-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,15,16)
InChIKeyPIYREDPMUMBYKB-UHFFFAOYSA-N
XLogP1.03
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619727
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(3-fluorophenyl)acetamide
CID 110664939
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
CID 110417118
N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide
CID 110419530
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110610688
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
CID 110418906
N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110419576
3-(3,4-dichlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110617365
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide
CID 110417159

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide (CID 110418925) is N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide is O=C(NCCCC1CCS(=O)(=O)C1)c1ccncc1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide?
The InChIKey is PIYREDPMUMBYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-13(12-3-7-14-8-4-12)15-6-1-2-11-5-9-19(17,18)10-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,15,16).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide has a molecular weight of 282.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 110418925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).